5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

C14H14N4OS — CID 82528544

IUPAC5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-n2ncc(-c3n[nH]c(=S)o3)c2C)c(C)c1
InChIInChI=1S/C14H14N4OS/c1-8-4-5-12(9(2)6-8)18-10(3)11(7-15-18)13-16-17-14(20)19-13/h4-7H,1-3H3,(H,17,20)
InChIKeyWXWZVVVDPDWOAY-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.51
Rot. Bonds2

About 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82528544) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82528544
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-n2ncc(-c3n[nH]c(=S)o3)c2C)c(C)c1
InChIInChI=1S/C14H14N4OS/c1-8-4-5-12(9(2)6-8)18-10(3)11(7-15-18)13-16-17-14(20)19-13/h4-7H,1-3H3,(H,17,20)
InChIKeyWXWZVVVDPDWOAY-UHFFFAOYSA-N
XLogP3.51
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
CID 1449052
1-(2,4-dimethylphenyl)-5-methylpyrazol-4-amine
CID 60865980
5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-1,3,4-thiadiazol-2-amine
CID 82528550
5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione
CID 142007081
1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone
CID 43381602
2-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]propan-2-ol
CID 82528554
5-(5-methyl-1,2-oxazol-4-yl)-3H-1,3,4-oxadiazole-2-thione
CID 43148570
5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82448568
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82528498
N-[[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-2-amine
CID 82528562
4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole
CID 66437277
1-(2,4-dimethylphenyl)-5-methylpyrazol-3-amine
CID 62679820

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82528544) is 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(-n2ncc(-c3n[nH]c(=S)o3)c2C)c(C)c1.
What is the InChIKey of 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is WXWZVVVDPDWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-8-4-5-12(9(2)6-8)18-10(3)11(7-15-18)13-16-17-14(20)19-13/h4-7H,1-3H3,(H,17,20).
What are the key properties of 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 286.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82528544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).